MMsINC Database Search


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MMsINC code: MMs01962310

Type: Neutral
Formula: C₂₂H₂₀N₆O

SMILES:

O(C)c1ccc(cc1)-c1nc-2n(n1)C=Nc1n(Cc3cccnc3)c(C)c(c1-2)C

InChI:

InChI=1/C22H20N6O/c1-14-15(2)27(12-16-5-4-10-23-11-16)21-19(14)22-25-20(26-28(22)13-24-21)17-6-8-18(29-3)9-7-17/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.953 kcal/mol

Physical Properties
Molecular Weight: 384.443 g/mol	logS: -5.48792	SlogP: 4.27024	Reactive groups: 0

Topological Properties
Globularity: 0.0474586	Sterimol/B1: 2.30712	Sterimol/B2: 3.54086	Sterimol/B3: 4.61452
Sterimol/B4: 7.73662	Sterimol/L: 19.567

Surface and Volume Properties
Accessible surface: 655.036	Positive charged surface: 449.888	Negative charged surface: 205.148	Volume: 370.5
Hydrophobic surface: 551.503	Hydrophilic surface: 103.533

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.